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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-304.282835
Energy at 298.15K-304.285127
HF Energy-303.489422
Nuclear repulsion energy124.053550
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1396 1337 199.03      
2 A1 890 853 227.14      
3 A1 637 610 29.43      
4 B1 781 747 16.55      
5 B2 1867 1787 530.97      
6 B2 603 577 2.95      

Unscaled Zero Point Vibrational Energy (zpe) 3086.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2955.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G*
ABC
0.44342 0.39237 0.20817

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.174
F2 0.000 0.000 1.254
O3 0.000 1.090 -0.629
O4 0.000 -1.090 -0.629

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.42881.18121.1812
F21.42882.17642.1764
O31.18122.17642.1803
O41.18122.17642.1803

picture of Nitryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 112.649 F2 N1 O4 112.649
O3 N1 O4 134.701
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability